5-chloro-2-methoxy-1-methyl-3-nitrobenzene

C8H8ClNO3 — CID 22997638

IUPAC5-chloro-2-methoxy-1-methyl-3-nitrobenzene
SMILESCOc1c(C)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO3/c1-5-3-6(9)4-7(10(11)12)8(5)13-2/h3-4H,1-2H3
InChIKeyHFTPVTCEORSPEM-UHFFFAOYSA-N
MW201.61 g/mol
LogP2.57
Rot. Bonds2

About 5-chloro-2-methoxy-1-methyl-3-nitrobenzene

5-chloro-2-methoxy-1-methyl-3-nitrobenzene (PubChem CID 22997638) has the molecular formula C8H8ClNO3 and a molecular weight of 201.61 g/mol. Its IUPAC name is 5-chloro-2-methoxy-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-chloro-2-methoxy-1-methyl-3-nitrobenzene
PubChem CID22997638
Molecular FormulaC8H8ClNO3
Molecular Weight201.61 g/mol
Exact Mass201.02
IUPAC Name5-chloro-2-methoxy-1-methyl-3-nitrobenzene
SMILESCOc1c(C)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8ClNO3/c1-5-3-6(9)4-7(10(11)12)8(5)13-2/h3-4H,1-2H3
InChIKeyHFTPVTCEORSPEM-UHFFFAOYSA-N
XLogP2.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.61
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Chloro-2-nitroanisole
CID 66631
4-(Chloromethyl)-2-nitroanisole
CID 80785
2-Methyl-6-nitroanisole
CID 297001
4-Chloro-2-methyl-6-nitrophenol
CID 74478
Phenol, 4-chloro-2-ethyl-6-nitro-
CID 3041039
1-(Benzyloxy)-4-chloro-2-nitrobenzene
CID 361282
2-Methoxy-1,5-dimethyl-3-nitrobenzene
CID 22164465
5-Chloro-7-nitro-2,3-dihydro-1-benzofuran
CID 18997244
5-Chloro-2-methoxy-3-methylaniline
CID 22997657
1-(1,1-Dimethylethyl)-2-methoxy-3-nitrobenzene
CID 59709484
2-Ethoxy-1-methyl-3-nitrobenzene
CID 50998235
1-(Chloromethyl)-2-methoxy-3-nitrobenzene
CID 85768789

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-1-methyl-3-nitrobenzene?
The IUPAC name of 5-chloro-2-methoxy-1-methyl-3-nitrobenzene (CID 22997638) is 5-chloro-2-methoxy-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-chloro-2-methoxy-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-chloro-2-methoxy-1-methyl-3-nitrobenzene is COc1c(C)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-methoxy-1-methyl-3-nitrobenzene?
The InChIKey is HFTPVTCEORSPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3/c1-5-3-6(9)4-7(10(11)12)8(5)13-2/h3-4H,1-2H3.
What are the key properties of 5-chloro-2-methoxy-1-methyl-3-nitrobenzene?
5-chloro-2-methoxy-1-methyl-3-nitrobenzene has a molecular weight of 201.61 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-1-methyl-3-nitrobenzene is sourced from PubChem (CID 22997638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).